John Pople | |
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| Born | John Anthony Pople (1925-10-31)31 October 1925 Burnham-on-Sea,Somerset, England |
| Died | 15 March 2004(2004-03-15) (aged 78) Chicago, Illinois, U.S. |
| Alma mater | University of Cambridge |
| Known for | Pariser–Parr–Pople method |
| Spouse | |
| Awards |
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| Scientific career | |
| Fields | |
| Institutions | |
| Thesis | Lone Pair Electrons[2] (1951) |
| Doctoral advisor | John Lennard-Jones[2] |
| Doctoral students | |
| Website | nobelprize |
Sir John Anthony PopleKBE FRS[1] (31 October 1925 – 15 March 2004)[1][6] was a Britishtheoretical chemist who was awarded theNobel Prize in Chemistry withWalter Kohn in 1998 for his development ofcomputational methods inquantum chemistry.[7][8][9][10][11]
Pople was born inBurnham-on-Sea, Somerset, and attended theBristol Grammar School. He won a scholarship toTrinity College, Cambridge, in 1943. He received his Bachelor of Arts degree in 1946. Between 1945 and 1947 he worked at theBristol Aeroplane Company. He then returned to theUniversity of Cambridge and was awarded his PhD inmathematics in 1951 onlone pairelectrons.[2]
After obtaining his PhD, he was a research fellow atTrinity College, Cambridge and then from 1954 a lecturer in themathematics faculty at Cambridge. In 1958, he moved to theNational Physical Laboratory, near London as head of the new basics physics division. He moved to the United States of America in 1964, where he lived the rest of his life, though he retained British citizenship. Pople considered himself more of a mathematician than a chemist, but theoretical chemists consider him one of the most important of their number.[12] In 1964 he moved toCarnegie Mellon University inPittsburgh, Pennsylvania, where he had experienced a sabbatical in 1961 to 1962. In 1993 he moved toNorthwestern University inEvanston, Illinois, where he was Trustees Professor of Chemistry until his death.[13]
Pople's major scientific contributions were in four different areas:[14]
Pople's early paper on thestatistical mechanics of water, according toMichael J. Frisch, "remained the standard for many years".[14][15] This was his thesis topic for his PhD at Cambridge supervised byJohn Lennard-Jones.[2][12]
In the early days ofnuclear magnetic resonance he studied the underlying theory, and in 1959 he co-authored the textbookHigh Resolution Nuclear Magnetic Resonance withW.G. Schneider and H.J. Bernstein.[14]
He made major contributions to the theory of approximatemolecular orbital (MO) calculations, starting with one identical to the one developed byRudolph Pariser andRobert G. Parr onpi electron systems, and now called thePariser–Parr–Pople method.[16] Subsequently, he developed the methods of Complete Neglect of Differential Overlap (CNDO) (in 1965) and Intermediate Neglect of Differential Overlap (INDO) for approximate MO calculations on three-dimensional molecules, and other developments incomputational chemistry. In 1970 he and David Beveridge coauthored the bookApproximate Molecular Orbital Theory describing these methods.
Pople pioneered the development of more sophisticated computational methods, calledab initio quantum chemistry methods, that usebasis sets of eitherSlater type orbitals orGaussian orbitals to model the wave function. While in the early days these calculations were extremely expensive to perform, the advent of high speed microprocessors has made them much more feasible today. He was instrumental in the development of one of the most widely usedcomputational chemistry packages, theGaussian suite of programs, including coauthorship of the first version, Gaussian 70.[17] One of his most important original contributions is the concept of a model chemistry whereby a method is rigorously evaluated across a range of molecules.[14][18] His research group developed thequantum chemistry composite methods such as Gaussian-1 (G1) and Gaussian-2 (G2). In 1991, Pople stopped working on Gaussian and several years later he developed (with others) theQ-Chemcomputational chemistry program.[19] Prof. Pople's departure from Gaussian, along with the subsequent banning of many prominent scientists, including himself, from using the software gave rise to considerable controversy among the quantum chemistry community.[20]
The Gaussian molecular orbital methods were described in the 1986 bookAb initio molecular orbital theory by Warren Hehre, Leo Radom, Paul v.R. Schleyer and Pople.[21]
Pople received theWolf Prize in Chemistry in 1992, and theNobel Prize in Chemistry in 1998.[22] He was elected aFellow of the Royal Society (FRS) in 1961.[1] He was made a Knight Commander (KBE) of theOrder of the British Empire in 2003. He was a founding member of theInternational Academy of Quantum Molecular Science.
AnIT room and a scholarship are named after him atBristol Grammar School, as is asupercomputer at thePittsburgh Supercomputing Center.
Pople married Joy Bowers in 1952 and was married until her death from cancer in 2002. Pople died of liver cancer in Chicago in 2004. He was survived by his daughter Hilary, and sons Adrian, Mark and Andrew.[23] In accordance with his wishes, Pople's Nobel Medal was given toCarnegie Mellon University by his family on 5 October 2009. He was a Christian.[24]
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including the Nobel Lecture, 8 December 1998Quantum Chemical Models
